陈楚, 段海明, 张军. Fe55团簇预熔化的分子动力学研究[J]. Journal of Xinjiang University (Natural Science Edition in Chinese and English), 2006, (1).DOI：
Fe55团簇预熔化的分子动力学研究
摘要
本文运用分子动力学模拟小尺寸铁团簇在熔点附近的预熔化现象
根据均方根键长涨落判断出预熔化现象发生的温度区间并讨论在此温度区间内能量和结构的关系.结果表明
在团簇体系预熔化过程中
表面原子是先于内部熔化
随着温度的增加
两部分原子在熔点附近相互扩散
趋于无序并最终完全熔化.
Abstract
Using molecular dynamics simulation
the pre-melting temperature of Fe_55 cluster was studied by the change of root mean squart bond length fluctuation
and the relationship between energy and configuration was discussed.The results show that the surface atoms melt earlier than inner atoms.The two parts of the cluster difused each other at the melting point
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